Table 4.
Calculated energy gap |∆E| and global reactive descriptors (eV) for LTA using B3LYP/6–31+G(d).
| Reactivity descriptors | Formula | LTA |
|---|---|---|
| |∆E| | |ELUMO-EHOMO| | 4.685 |
| Electronic ionization (I) | I= - EHOMO | 6.541 |
| Electronic affinity (A) | A= - ELUMO | 1.856 |
| Electronegativity (χ) | χ = - [ELUMO + EHOMO] / 2 | 4.199 |
| Chemical potentiel (µ) | µ = [ELUMO + EHOMO] / 2 | −4.199 |
| Chemical hardness (η) | η=[ELUMO - EHOMO] | 4.685 |
| Global softness (S) (eV)−1 | S = 1/η | 0.214 |
| Electrophilicity index (ω) | ω= μ2 / 2η | 1.881 |
| Nucléophilie index (N) | N=EHOMO - EHOMO(TCE) | 2.868 |
TCE : Tetra Cyano Ethylene.